1-methoxy-5,5-dimethyl-1,4-dihydro-2,3-benzodioxepin-4-ol

C12H16O4 — CID 10105022

IUPAC1-methoxy-5,5-dimethyl-1,4-dihydro-2,3-benzodioxepin-4-ol
SMILESCOC1OOC(O)C(C)(C)c2ccccc21
InChIInChI=1S/C12H16O4/c1-12(2)9-7-5-4-6-8(9)10(14-3)15-16-11(12)13/h4-7,10-11,13H,1-3H3
InChIKeyMENVRIXENBZIBN-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.89
Rot. Bonds1

About 1-methoxy-5,5-dimethyl-1,4-dihydro-2,3-benzodioxepin-4-ol

1-methoxy-5,5-dimethyl-1,4-dihydro-2,3-benzodioxepin-4-ol (PubChem CID 10105022) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is 1-methoxy-5,5-dimethyl-1,4-dihydro-2,3-benzodioxepin-4-ol.

Molecular Properties

Compound Name1-methoxy-5,5-dimethyl-1,4-dihydro-2,3-benzodioxepin-4-ol
PubChem CID10105022
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name1-methoxy-5,5-dimethyl-1,4-dihydro-2,3-benzodioxepin-4-ol
SMILESCOC1OOC(O)C(C)(C)c2ccccc21
InChIInChI=1S/C12H16O4/c1-12(2)9-7-5-4-6-8(9)10(14-3)15-16-11(12)13/h4-7,10-11,13H,1-3H3
InChIKeyMENVRIXENBZIBN-UHFFFAOYSA-N
XLogP1.89
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methoxy-5,5-dimethyl-1,4-dihydro-2,3-benzodioxepin-4-ol?
The IUPAC name of 1-methoxy-5,5-dimethyl-1,4-dihydro-2,3-benzodioxepin-4-ol (CID 10105022) is 1-methoxy-5,5-dimethyl-1,4-dihydro-2,3-benzodioxepin-4-ol.
What is the SMILES notation for 1-methoxy-5,5-dimethyl-1,4-dihydro-2,3-benzodioxepin-4-ol?
The canonical SMILES for 1-methoxy-5,5-dimethyl-1,4-dihydro-2,3-benzodioxepin-4-ol is COC1OOC(O)C(C)(C)c2ccccc21.
What is the InChIKey of 1-methoxy-5,5-dimethyl-1,4-dihydro-2,3-benzodioxepin-4-ol?
The InChIKey is MENVRIXENBZIBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-12(2)9-7-5-4-6-8(9)10(14-3)15-16-11(12)13/h4-7,10-11,13H,1-3H3.
What are the key properties of 1-methoxy-5,5-dimethyl-1,4-dihydro-2,3-benzodioxepin-4-ol?
1-methoxy-5,5-dimethyl-1,4-dihydro-2,3-benzodioxepin-4-ol has a molecular weight of 224.26 g/mol, XLogP of 1.89, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-5,5-dimethyl-1,4-dihydro-2,3-benzodioxepin-4-ol is sourced from PubChem (CID 10105022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).